Single-Crystal X-Ray Diffraction and Electronic Band Structure Studies of PdTeI

Abstract The crystal structure of PdTeI was determined by single-crystal X-ray diffraction measurements, and its electronic band structure was calculated using the extended-Huckel tight-binding method. Each Pd 3+ ( d 7 ) cation of PdTeI is located at a distorted octahedral site, so that PdTeI has four half-filled z 2 bands dispersive mainly along the c direction. Thus, optical and transport properties of PdTeI are predicted to be highly one-dimensional, although the crystal structure of PdTeI is three-dimensional. Implications of the crystal and electronic structures on the physical properties of PdTeI are discussed.